REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qg4_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPQVQFKLVL VGDGGTGKTT FVKRHLTGEF EKKYVATLGV EVHPLVFHTN DATA SEQUENCE RGPIKFNVWD TAGQEKYGGL RDGYYIQAQC AIIMFDVTSR VTYKNVPNWH DATA SEQUENCE RDLVRVCENI PIVLCGNKVD IKDRKVKAKS IVFHRKKNLQ YYDISAKSNY DATA SEQUENCE NFEKPFLWLA RKLIGDPNLE FVAMPALAPP EVVMDPALAA QYEHDLEVAQ DATA SEQUENCE TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.588 176.600 -0.020 0.000 1.382 6 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 6 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 7 P HA 0.518 nan 4.420 nan 0.000 0.302 7 P C -0.502 176.771 177.300 -0.047 0.000 1.301 7 P CA -0.489 62.589 63.100 -0.036 0.000 0.745 7 P CB 0.446 32.122 31.700 -0.041 0.000 1.331 8 Q N -0.605 119.155 119.800 -0.066 0.000 2.330 8 Q HA 0.400 4.745 4.340 0.009 0.000 0.269 8 Q C -1.196 174.716 176.000 -0.147 0.000 1.022 8 Q CA -0.875 54.875 55.803 -0.089 0.000 0.796 8 Q CB 2.484 31.173 28.738 -0.082 0.000 1.271 8 Q HN 0.135 nan 8.270 nan 0.000 0.450 9 V N 3.537 123.340 119.914 -0.184 0.000 2.421 9 V HA 0.033 4.159 4.120 0.009 0.000 0.271 9 V C -0.052 175.741 176.094 -0.502 0.000 1.031 9 V CA 0.465 62.567 62.300 -0.330 0.000 1.032 9 V CB 0.239 31.894 31.823 -0.279 0.000 1.009 9 V HN 0.694 nan 8.190 nan 0.000 0.477 10 Q N 3.857 123.296 119.800 -0.602 0.000 2.347 10 Q HA 0.628 4.973 4.340 0.009 0.000 0.271 10 Q C -1.653 173.972 176.000 -0.624 0.000 1.064 10 Q CA -0.532 54.965 55.803 -0.509 0.000 0.800 10 Q CB 2.679 31.286 28.738 -0.218 0.000 1.304 10 Q HN 0.654 nan 8.270 nan 0.000 0.438 11 F N 1.151 121.081 119.950 -0.034 0.000 2.529 11 F HA 0.385 4.916 4.527 0.007 0.000 0.320 11 F C 0.049 175.940 175.800 0.152 0.000 1.118 11 F CA -0.950 57.076 58.000 0.043 0.000 0.915 11 F CB 1.435 40.460 39.000 0.042 0.000 1.161 11 F HN 0.217 nan 8.300 nan 0.000 0.445 12 K N 4.291 124.866 120.400 0.292 0.000 2.349 12 K HA 0.478 4.803 4.320 0.009 0.000 0.288 12 K C -1.305 175.415 176.600 0.200 0.000 1.058 12 K CA -0.259 56.156 56.287 0.214 0.000 0.953 12 K CB 0.531 33.052 32.500 0.036 0.000 0.997 12 K HN 0.819 nan 8.250 nan 0.000 0.477 13 L N 6.062 127.438 121.223 0.254 0.000 2.333 13 L HA 0.405 4.750 4.340 0.009 0.000 0.280 13 L C -0.923 176.024 176.870 0.127 0.000 1.004 13 L CA -1.008 53.957 54.840 0.208 0.000 0.820 13 L CB 1.634 43.874 42.059 0.302 0.000 1.247 13 L HN 0.491 nan 8.230 nan 0.000 0.416 14 V N 3.788 123.740 119.914 0.063 0.000 2.394 14 V HA 0.437 4.563 4.120 0.009 0.000 0.282 14 V C -0.308 175.879 176.094 0.155 0.000 1.031 14 V CA -0.679 61.679 62.300 0.097 0.000 0.881 14 V CB 1.458 33.334 31.823 0.089 0.000 0.982 14 V HN 0.713 nan 8.190 nan 0.000 0.451 15 L N 7.082 128.425 121.223 0.199 0.000 2.264 15 L HA 0.691 5.036 4.340 0.009 0.000 0.287 15 L C -0.308 176.582 176.870 0.033 0.000 1.039 15 L CA -0.365 54.540 54.840 0.108 0.000 0.829 15 L CB 1.211 43.358 42.059 0.147 0.000 1.211 15 L HN 0.864 nan 8.230 nan 0.000 0.427 16 V N 1.613 121.454 119.914 -0.121 0.000 3.046 16 V HA 1.107 5.232 4.120 0.009 0.000 0.316 16 V C -0.091 175.583 176.094 -0.701 0.000 1.104 16 V CA -0.108 61.931 62.300 -0.435 0.000 1.006 16 V CB 1.628 33.196 31.823 -0.425 0.000 1.058 16 V HN 0.872 nan 8.190 nan 0.000 0.440 17 G N 0.567 108.617 108.800 -1.250 0.000 2.350 17 G HA2 0.337 4.302 3.960 0.009 0.000 0.305 17 G HA3 0.337 4.302 3.960 0.009 0.000 0.305 17 G C -1.714 172.897 174.900 -0.481 0.000 1.479 17 G CA -0.711 43.809 45.100 -0.965 0.000 0.949 17 G HN 0.891 nan 8.290 nan 0.000 0.651 18 D N -0.235 120.187 120.400 0.037 0.000 2.390 18 D HA 0.443 5.088 4.640 0.009 0.000 0.236 18 D C 1.305 177.651 176.300 0.076 0.000 1.189 18 D CA 1.218 55.344 54.000 0.210 0.000 0.887 18 D CB 0.571 41.522 40.800 0.252 0.000 1.198 18 D HN 0.740 nan 8.370 nan 0.000 0.444 19 G N -1.044 107.810 108.800 0.091 0.000 2.441 19 G HA2 0.403 4.368 3.960 0.009 0.000 0.243 19 G HA3 0.403 4.368 3.960 0.009 0.000 0.243 19 G C 1.015 175.952 174.900 0.061 0.000 1.281 19 G CA -0.004 45.129 45.100 0.055 0.000 0.854 19 G HN 0.767 nan 8.290 nan 0.000 0.560 20 G N 0.873 109.702 108.800 0.048 0.000 2.176 20 G HA2 -0.275 3.690 3.960 0.009 0.000 0.253 20 G HA3 -0.275 3.690 3.960 0.009 0.000 0.253 20 G C 1.292 176.218 174.900 0.044 0.000 0.979 20 G CA 1.234 46.364 45.100 0.050 0.000 0.641 20 G HN 1.712 nan 8.290 nan 0.000 0.530 21 T N -2.219 112.354 114.554 0.032 0.000 3.067 21 T HA 0.429 4.784 4.350 0.009 0.000 0.261 21 T C 2.193 176.888 174.700 -0.008 0.000 1.110 21 T CA 1.686 63.794 62.100 0.014 0.000 1.113 21 T CB 0.348 69.222 68.868 0.009 0.000 0.917 21 T HN 2.198 nan 8.240 nan 0.000 0.499 22 G N 1.251 110.060 108.800 0.014 0.000 2.148 22 G HA2 -0.193 3.772 3.960 0.009 0.000 0.157 22 G HA3 -0.193 3.772 3.960 0.009 0.000 0.157 22 G C 0.666 175.613 174.900 0.078 0.000 1.012 22 G CA 0.153 45.278 45.100 0.042 0.000 0.677 22 G HN 0.497 nan 8.290 nan 0.000 0.506 23 K N -0.170 120.261 120.400 0.051 0.000 2.009 23 K HA -0.072 4.253 4.320 0.009 0.000 0.210 23 K C 2.553 179.240 176.600 0.145 0.000 1.049 23 K CA 1.981 58.321 56.287 0.089 0.000 0.929 23 K CB -0.365 32.151 32.500 0.026 0.000 0.714 23 K HN 0.298 nan 8.250 nan 0.000 0.440 24 T N 0.860 115.474 114.554 0.099 0.000 2.746 24 T HA -0.116 4.239 4.350 0.009 0.000 0.267 24 T C 1.986 176.745 174.700 0.098 0.000 1.039 24 T CA 1.816 63.969 62.100 0.088 0.000 1.142 24 T CB -0.418 68.499 68.868 0.082 0.000 0.866 24 T HN 0.292 nan 8.240 nan 0.000 0.444 25 T N 1.923 116.545 114.554 0.113 0.000 2.746 25 T HA -0.070 4.285 4.350 0.009 0.000 0.267 25 T C 1.556 176.362 174.700 0.178 0.000 1.039 25 T CA 1.026 63.198 62.100 0.120 0.000 1.142 25 T CB -0.536 68.400 68.868 0.113 0.000 0.866 25 T HN 0.343 nan 8.240 nan 0.000 0.444 26 F N 1.486 121.489 119.950 0.088 0.000 2.102 26 F HA -0.083 4.448 4.527 0.008 0.000 0.298 26 F C 2.388 178.339 175.800 0.253 0.000 1.105 26 F CA 0.679 58.783 58.000 0.174 0.000 1.239 26 F CB -0.762 38.316 39.000 0.129 0.000 0.991 26 F HN -0.063 nan 8.300 nan 0.000 0.474 27 V N 0.602 120.553 119.914 0.061 0.000 2.427 27 V HA -0.269 3.856 4.120 0.009 0.000 0.248 27 V C 2.261 178.287 176.094 -0.114 0.000 1.051 27 V CA 2.037 64.271 62.300 -0.110 0.000 1.048 27 V CB -0.447 31.228 31.823 -0.246 0.000 0.666 27 V HN 0.324 nan 8.190 nan 0.000 0.456 28 K N -0.613 119.764 120.400 -0.039 0.000 2.442 28 K HA -0.095 4.231 4.320 0.009 0.000 0.198 28 K C 2.099 178.683 176.600 -0.027 0.000 1.044 28 K CA 0.497 56.802 56.287 0.030 0.000 0.948 28 K CB -0.056 32.480 32.500 0.060 0.000 0.762 28 K HN 0.347 nan 8.250 nan 0.000 0.472 29 R N 0.298 120.724 120.500 -0.125 0.000 2.096 29 R HA -0.096 4.249 4.340 0.009 0.000 0.235 29 R C 0.984 177.078 176.300 -0.342 0.000 1.127 29 R CA 0.952 56.871 56.100 -0.301 0.000 0.968 29 R CB -0.998 28.948 30.300 -0.590 0.000 0.861 29 R HN 0.298 nan 8.270 nan 0.000 0.440 30 H N 2.157 121.021 119.070 -0.344 0.000 3.232 30 H HA 0.037 4.598 4.556 0.008 0.000 0.254 30 H C 1.271 176.523 175.328 -0.128 0.000 1.213 30 H CA 0.104 56.006 56.048 -0.244 0.000 1.503 30 H CB 0.206 29.882 29.762 -0.144 0.000 1.563 30 H HN 0.056 nan 8.280 nan 0.000 0.490 31 L N 3.159 124.282 121.223 -0.168 0.000 2.046 31 L HA -0.185 4.160 4.340 0.009 0.000 0.208 31 L C 2.344 179.248 176.870 0.057 0.000 1.077 31 L CA 1.592 56.395 54.840 -0.063 0.000 0.747 31 L CB -0.462 41.517 42.059 -0.133 0.000 0.896 31 L HN 0.490 nan 8.230 nan 0.000 0.432 32 T N -0.496 114.101 114.554 0.072 0.000 2.867 32 T HA -0.087 4.268 4.350 0.009 0.000 0.268 32 T C 1.889 176.736 174.700 0.246 0.000 1.057 32 T CA 1.093 63.303 62.100 0.183 0.000 1.136 32 T CB -0.522 68.425 68.868 0.131 0.000 0.874 32 T HN 0.554 nan 8.240 nan 0.000 0.466 33 G N 1.476 110.474 108.800 0.330 0.000 2.442 33 G HA2 -0.262 3.703 3.960 0.009 0.000 0.219 33 G HA3 -0.262 3.703 3.960 0.009 0.000 0.219 33 G C 1.476 176.472 174.900 0.160 0.000 1.141 33 G CA 1.276 46.471 45.100 0.159 0.000 0.763 33 G HN 0.548 nan 8.290 nan 0.000 0.554 34 E N -0.242 120.099 120.200 0.235 0.000 2.072 34 E HA -0.071 4.285 4.350 0.009 0.000 0.190 34 E C 1.998 178.666 176.600 0.113 0.000 0.982 34 E CA 0.479 56.975 56.400 0.160 0.000 0.803 34 E CB -0.532 29.289 29.700 0.202 0.000 0.755 34 E HN 0.245 nan 8.360 nan 0.000 0.453 35 F N 1.876 121.816 119.950 -0.017 0.000 2.095 35 F HA -0.077 4.455 4.527 0.008 0.000 0.298 35 F C 1.476 177.243 175.800 -0.055 0.000 1.104 35 F CA 1.585 59.565 58.000 -0.034 0.000 1.232 35 F CB -0.046 38.939 39.000 -0.025 0.000 0.987 35 F HN 0.061 nan 8.300 nan 0.000 0.475 36 E N 1.415 121.574 120.200 -0.069 0.000 2.419 36 E HA 0.006 4.361 4.350 0.009 0.000 0.190 36 E C 0.375 176.866 176.600 -0.182 0.000 1.040 36 E CA -0.115 56.160 56.400 -0.208 0.000 0.900 36 E CB -0.425 29.192 29.700 -0.138 0.000 1.054 36 E HN 0.529 nan 8.360 nan 0.000 0.462 37 K N 1.325 121.595 120.400 -0.217 0.000 2.336 37 K HA 0.124 4.449 4.320 0.009 0.000 0.262 37 K C 0.007 176.484 176.600 -0.205 0.000 0.992 37 K CA -0.063 56.044 56.287 -0.300 0.000 0.927 37 K CB 1.043 33.193 32.500 -0.584 0.000 0.956 37 K HN -0.230 nan 8.250 nan 0.000 0.495 38 K N 2.263 122.553 120.400 -0.184 0.000 2.450 38 K HA 0.109 4.435 4.320 0.009 0.000 0.257 38 K C -1.782 174.773 176.600 -0.075 0.000 0.953 38 K CA -0.855 55.356 56.287 -0.128 0.000 0.844 38 K CB 0.783 33.187 32.500 -0.160 0.000 1.103 38 K HN 0.594 nan 8.250 nan 0.000 0.429 39 Y N 4.497 124.709 120.300 -0.147 0.000 2.350 39 Y HA 0.335 4.890 4.550 0.008 0.000 0.340 39 Y C -1.145 174.691 175.900 -0.107 0.000 1.006 39 Y CA -0.588 57.444 58.100 -0.114 0.000 1.166 39 Y CB 0.931 39.348 38.460 -0.072 0.000 1.168 39 Y HN 0.223 nan 8.280 nan 0.000 0.502 40 V N 8.216 127.802 119.914 -0.546 0.000 2.304 40 V HA 0.379 4.504 4.120 0.009 0.000 0.278 40 V C 0.880 176.591 176.094 -0.638 0.000 1.018 40 V CA -0.014 61.967 62.300 -0.532 0.000 0.814 40 V CB 0.255 31.880 31.823 -0.330 0.000 1.021 40 V HN 1.034 nan 8.190 nan 0.000 0.440 41 A N 3.938 126.291 122.820 -0.778 0.000 1.933 41 A HA -0.140 4.185 4.320 0.009 0.000 0.218 41 A C 2.287 179.781 177.584 -0.151 0.000 1.175 41 A CA 2.426 54.169 52.037 -0.489 0.000 0.628 41 A CB -0.462 18.369 19.000 -0.281 0.000 0.814 41 A HN 0.877 nan 8.150 nan 0.000 0.444 42 T N -1.931 112.555 114.554 -0.114 0.000 2.951 42 T HA 0.048 4.403 4.350 0.009 0.000 0.268 42 T C 1.665 176.381 174.700 0.026 0.000 1.073 42 T CA 1.269 63.356 62.100 -0.022 0.000 1.134 42 T CB -0.409 68.451 68.868 -0.012 0.000 0.884 42 T HN 0.295 nan 8.240 nan 0.000 0.479 43 L N 0.692 121.927 121.223 0.019 0.000 2.418 43 L HA 0.311 4.657 4.340 0.009 0.000 0.218 43 L C 1.816 178.793 176.870 0.177 0.000 1.125 43 L CA 0.489 55.402 54.840 0.121 0.000 0.835 43 L CB -0.761 41.374 42.059 0.127 0.000 0.953 43 L HN 0.590 nan 8.230 nan 0.000 0.454 44 G N 1.092 109.959 108.800 0.111 0.000 2.326 44 G HA2 -0.186 3.779 3.960 0.009 0.000 0.286 44 G HA3 -0.186 3.779 3.960 0.009 0.000 0.286 44 G C -0.474 174.579 174.900 0.255 0.000 1.096 44 G CA 0.364 45.571 45.100 0.178 0.000 1.003 44 G HN 0.182 nan 8.290 nan 0.000 0.503 45 V N -0.899 119.118 119.914 0.171 0.000 3.120 45 V HA 0.745 4.870 4.120 0.009 0.000 0.303 45 V C -1.053 175.094 176.094 0.088 0.000 1.238 45 V CA -0.950 61.449 62.300 0.165 0.000 1.008 45 V CB 2.143 33.992 31.823 0.044 0.000 1.064 45 V HN 0.391 nan 8.190 nan 0.000 0.434 46 E N 3.572 123.843 120.200 0.118 0.000 2.165 46 E HA 0.532 4.887 4.350 0.009 0.000 0.266 46 E C -1.369 175.237 176.600 0.010 0.000 0.889 46 E CA -0.611 55.834 56.400 0.074 0.000 0.756 46 E CB 2.351 32.139 29.700 0.148 0.000 1.131 46 E HN 0.495 nan 8.360 nan 0.000 0.411 47 V N 4.085 123.887 119.914 -0.186 0.000 2.383 47 V HA 0.170 4.295 4.120 0.009 0.000 0.275 47 V C -0.103 175.957 176.094 -0.058 0.000 1.036 47 V CA -0.543 61.633 62.300 -0.207 0.000 0.889 47 V CB 0.650 32.194 31.823 -0.465 0.000 0.985 47 V HN 0.641 nan 8.190 nan 0.000 0.459 48 H N 6.366 125.414 119.070 -0.036 0.000 2.504 48 H HA 0.297 4.858 4.556 0.008 0.000 0.322 48 H C -2.403 172.910 175.328 -0.025 0.000 1.055 48 H CA -1.960 54.076 56.048 -0.019 0.000 1.231 48 H CB 2.375 32.143 29.762 0.010 0.000 1.417 48 H HN 0.420 nan 8.280 nan 0.000 0.472 49 P HA 0.081 nan 4.420 nan 0.000 0.268 49 P C -0.290 176.928 177.300 -0.137 0.000 1.541 49 P CA -0.134 62.958 63.100 -0.013 0.000 1.093 49 P CB 0.078 31.759 31.700 -0.031 0.000 1.551 50 L N 4.536 125.647 121.223 -0.186 0.000 2.302 50 L HA 0.284 4.629 4.340 0.009 0.000 0.285 50 L C 0.420 177.081 176.870 -0.350 0.000 1.090 50 L CA -0.921 53.543 54.840 -0.627 0.000 0.866 50 L CB 0.976 42.707 42.059 -0.547 0.000 1.244 50 L HN 0.048 nan 8.230 nan 0.000 0.435 51 V N 3.626 123.331 119.914 -0.349 0.000 2.498 51 V HA 0.326 4.451 4.120 0.009 0.000 0.279 51 V C -0.074 175.717 176.094 -0.505 0.000 1.048 51 V CA -0.017 62.130 62.300 -0.254 0.000 0.967 51 V CB 1.094 32.809 31.823 -0.179 0.000 0.988 51 V HN 0.335 nan 8.190 nan 0.000 0.473 52 F N 2.349 122.084 119.950 -0.358 0.000 2.546 52 F HA 0.551 5.083 4.527 0.008 0.000 0.320 52 F C 0.088 175.529 175.800 -0.597 0.000 1.076 52 F CA -0.651 57.050 58.000 -0.498 0.000 0.928 52 F CB 1.761 40.426 39.000 -0.558 0.000 1.189 52 F HN 0.479 nan 8.300 nan 0.000 0.465 53 H N -0.056 119.038 119.070 0.041 0.000 2.595 53 H HA 0.407 4.967 4.556 0.007 0.000 0.313 53 H C 0.125 175.589 175.328 0.226 0.000 1.023 53 H CA -0.609 55.502 56.048 0.104 0.000 1.218 53 H CB 1.268 31.059 29.762 0.049 0.000 1.403 53 H HN 0.640 nan 8.280 nan 0.000 0.477 54 T N -0.579 114.171 114.554 0.326 0.000 2.884 54 T HA 0.042 4.397 4.350 0.009 0.000 0.277 54 T C 1.480 176.310 174.700 0.216 0.000 0.976 54 T CA -0.792 61.504 62.100 0.327 0.000 0.956 54 T CB 0.947 69.990 68.868 0.291 0.000 1.113 54 T HN 0.713 nan 8.240 nan 0.000 0.554 55 N N 0.336 119.134 118.700 0.164 0.000 2.457 55 N HA -0.073 4.672 4.740 0.009 0.000 0.180 55 N C 1.293 176.857 175.510 0.089 0.000 1.050 55 N CA 0.456 53.573 53.050 0.111 0.000 0.906 55 N CB -0.217 38.320 38.487 0.083 0.000 0.968 55 N HN 0.631 nan 8.380 nan 0.000 0.445 56 R N -0.138 120.418 120.500 0.093 0.000 2.393 56 R HA 0.327 4.672 4.340 0.009 0.000 0.244 56 R C 0.447 176.796 176.300 0.082 0.000 0.920 56 R CA 0.328 56.473 56.100 0.074 0.000 1.076 56 R CB 0.641 30.978 30.300 0.062 0.000 1.119 56 R HN 0.346 nan 8.270 nan 0.000 0.524 57 G N 1.293 110.159 108.800 0.109 0.000 2.353 57 G HA2 -0.120 3.845 3.960 0.009 0.000 0.615 57 G HA3 -0.120 3.845 3.960 0.009 0.000 0.615 57 G C -3.065 171.916 174.900 0.134 0.000 1.280 57 G CA -1.296 43.872 45.100 0.112 0.000 1.000 57 G HN -0.118 nan 8.290 nan 0.000 0.516 58 P HA 0.578 nan 4.420 nan 0.000 0.280 58 P C -0.121 177.172 177.300 -0.013 0.000 1.244 58 P CA -0.183 62.956 63.100 0.065 0.000 0.784 58 P CB 0.889 32.654 31.700 0.108 0.000 0.913 59 I N -0.923 119.614 120.570 -0.053 0.000 2.689 59 I HA 0.649 4.824 4.170 0.009 0.000 0.299 59 I C -0.609 175.435 176.117 -0.120 0.000 1.059 59 I CA -1.282 59.972 61.300 -0.077 0.000 1.055 59 I CB 3.043 41.049 38.000 0.009 0.000 1.243 59 I HN 0.105 nan 8.210 nan 0.000 0.425 60 K N 4.448 124.733 120.400 -0.192 0.000 2.413 60 K HA 0.499 4.824 4.320 0.009 0.000 0.257 60 K C -1.941 174.604 176.600 -0.093 0.000 0.946 60 K CA -0.556 55.662 56.287 -0.115 0.000 0.823 60 K CB 1.276 33.716 32.500 -0.100 0.000 1.109 60 K HN 0.580 nan 8.250 nan 0.000 0.427 61 F N 3.001 123.079 119.950 0.212 0.000 2.371 61 F HA 0.271 4.802 4.527 0.008 0.000 0.363 61 F C 0.253 176.172 175.800 0.198 0.000 1.122 61 F CA -0.570 57.602 58.000 0.286 0.000 1.129 61 F CB 0.873 40.091 39.000 0.363 0.000 1.173 61 F HN 0.457 nan 8.300 nan 0.000 0.489 62 N N 2.750 121.672 118.700 0.369 0.000 2.448 62 N HA 0.255 5.000 4.740 0.009 0.000 0.250 62 N C -0.989 174.775 175.510 0.424 0.000 1.136 62 N CA -0.323 52.910 53.050 0.306 0.000 0.953 62 N CB 0.783 39.434 38.487 0.273 0.000 1.251 62 N HN 0.213 nan 8.380 nan 0.000 0.502 63 V N 2.709 122.838 119.914 0.359 0.000 2.455 63 V HA 0.107 4.232 4.120 0.009 0.000 0.273 63 V C -0.233 176.086 176.094 0.376 0.000 1.045 63 V CA -0.514 62.010 62.300 0.373 0.000 0.976 63 V CB -0.013 31.979 31.823 0.281 0.000 0.993 63 V HN 0.602 nan 8.190 nan 0.000 0.475 64 W N 3.479 124.823 121.300 0.074 0.000 2.387 64 W HA 0.464 5.129 4.660 0.008 0.000 0.310 64 W C 0.120 176.709 176.519 0.117 0.000 1.181 64 W CA -0.688 56.658 57.345 0.001 0.000 1.333 64 W CB 0.508 29.794 29.460 -0.290 0.000 1.286 64 W HN 0.548 nan 8.180 nan 0.000 0.455 65 D N 2.051 122.641 120.400 0.316 0.000 2.278 65 D HA 0.304 4.949 4.640 0.009 0.000 0.245 65 D C 0.404 176.893 176.300 0.315 0.000 1.052 65 D CA -0.305 53.864 54.000 0.282 0.000 0.834 65 D CB 1.305 42.207 40.800 0.171 0.000 1.194 65 D HN 0.232 nan 8.370 nan 0.000 0.481 66 T N 0.347 115.066 114.554 0.276 0.000 2.748 66 T HA 0.377 4.732 4.350 0.009 0.000 0.304 66 T C 0.967 175.774 174.700 0.178 0.000 1.041 66 T CA -0.177 62.055 62.100 0.220 0.000 1.033 66 T CB 1.216 70.103 68.868 0.032 0.000 0.995 66 T HN 0.345 nan 8.240 nan 0.000 0.536 67 A N -0.504 122.416 122.820 0.166 0.000 2.460 67 A HA 0.631 4.956 4.320 0.009 0.000 0.258 67 A C 1.703 179.349 177.584 0.104 0.000 1.300 67 A CA 0.208 52.339 52.037 0.156 0.000 0.913 67 A CB -1.062 18.077 19.000 0.232 0.000 1.031 67 A HN 2.144 nan 8.150 nan 0.000 0.512 68 G N -0.124 108.705 108.800 0.050 0.000 2.159 68 G HA2 -0.293 3.672 3.960 0.009 0.000 0.227 68 G HA3 -0.293 3.672 3.960 0.009 0.000 0.227 68 G C 0.917 175.745 174.900 -0.120 0.000 0.986 68 G CA 0.398 45.506 45.100 0.013 0.000 0.651 68 G HN 0.795 nan 8.290 nan 0.000 0.523 69 Q N 0.957 120.640 119.800 -0.196 0.000 2.472 69 Q HA -0.007 4.338 4.340 0.009 0.000 0.208 69 Q C 1.744 177.416 176.000 -0.547 0.000 0.958 69 Q CA 1.473 56.962 55.803 -0.523 0.000 0.932 69 Q CB -0.152 28.474 28.738 -0.186 0.000 1.007 69 Q HN 0.708 nan 8.270 nan 0.000 0.508 70 E N 2.098 122.140 120.200 -0.263 0.000 2.347 70 E HA -0.137 4.218 4.350 0.009 0.000 0.196 70 E C 1.024 177.581 176.600 -0.072 0.000 1.008 70 E CA 0.631 56.987 56.400 -0.074 0.000 0.852 70 E CB -0.083 29.663 29.700 0.075 0.000 0.783 70 E HN 0.445 nan 8.360 nan 0.000 0.505 71 K N 0.242 120.543 120.400 -0.164 0.000 2.217 71 K HA -0.104 4.221 4.320 0.009 0.000 0.202 71 K C 0.930 177.545 176.600 0.024 0.000 1.051 71 K CA 1.507 57.773 56.287 -0.035 0.000 0.952 71 K CB -0.208 32.322 32.500 0.050 0.000 0.736 71 K HN 0.368 nan 8.250 nan 0.000 0.453 72 Y N -1.934 118.405 120.300 0.065 0.000 2.682 72 Y HA 0.534 5.090 4.550 0.009 0.000 0.251 72 Y C 0.319 176.246 175.900 0.044 0.000 1.172 72 Y CA -0.846 57.283 58.100 0.049 0.000 1.186 72 Y CB 0.542 39.028 38.460 0.043 0.000 1.216 72 Y HN -0.045 nan 8.280 nan 0.000 0.540 73 G N -0.648 108.150 108.800 -0.004 0.000 2.317 73 G HA2 0.415 4.380 3.960 0.009 0.000 0.293 73 G HA3 0.415 4.380 3.960 0.009 0.000 0.293 73 G C -0.849 174.040 174.900 -0.018 0.000 1.287 73 G CA -0.317 44.795 45.100 0.021 0.000 0.850 73 G HN 0.484 nan 8.290 nan 0.000 0.515 74 G N -1.411 107.387 108.800 -0.004 0.000 2.531 74 G HA2 0.654 4.619 3.960 0.009 0.000 0.313 74 G HA3 0.654 4.619 3.960 0.009 0.000 0.313 74 G C -0.356 174.570 174.900 0.043 0.000 1.238 74 G CA -0.870 44.233 45.100 0.006 0.000 0.994 74 G HN 0.673 nan 8.290 nan 0.000 0.493 75 L N -0.042 121.235 121.223 0.091 0.000 2.334 75 L HA 0.494 4.839 4.340 0.009 0.000 0.275 75 L C 0.862 177.789 176.870 0.095 0.000 1.036 75 L CA -0.792 54.047 54.840 -0.002 0.000 0.807 75 L CB 1.623 43.541 42.059 -0.236 0.000 1.231 75 L HN 0.460 nan 8.230 nan 0.000 0.438 76 R N 0.458 121.010 120.500 0.086 0.000 2.738 76 R HA 0.034 4.379 4.340 0.009 0.000 0.275 76 R C 0.273 176.706 176.300 0.221 0.000 1.121 76 R CA -0.580 55.608 56.100 0.146 0.000 1.207 76 R CB 0.434 30.811 30.300 0.129 0.000 1.141 76 R HN 0.537 nan 8.270 nan 0.000 0.571 77 D N 0.211 120.744 120.400 0.222 0.000 2.269 77 D HA -0.045 4.601 4.640 0.009 0.000 0.208 77 D C 1.751 178.177 176.300 0.210 0.000 0.963 77 D CA 1.106 55.263 54.000 0.260 0.000 0.864 77 D CB -0.295 40.607 40.800 0.169 0.000 0.936 77 D HN 0.779 nan 8.370 nan 0.000 0.505 78 G N -0.428 108.471 108.800 0.164 0.000 2.448 78 G HA2 -0.301 3.664 3.960 0.009 0.000 0.219 78 G HA3 -0.301 3.664 3.960 0.009 0.000 0.219 78 G C 1.512 176.484 174.900 0.121 0.000 1.127 78 G CA 0.304 45.487 45.100 0.139 0.000 0.766 78 G HN 0.279 nan 8.290 nan 0.000 0.552 79 Y N 0.352 120.641 120.300 -0.018 0.000 2.145 79 Y HA -0.124 4.431 4.550 0.009 0.000 0.286 79 Y C 2.517 178.192 175.900 -0.376 0.000 1.145 79 Y CA 1.603 59.611 58.100 -0.153 0.000 1.148 79 Y CB -0.059 38.249 38.460 -0.254 0.000 0.981 79 Y HN 0.273 nan 8.280 nan 0.000 0.507 80 Y N 0.175 120.544 120.300 0.114 0.000 2.286 80 Y HA 0.011 4.566 4.550 0.008 0.000 0.293 80 Y C 0.874 176.706 175.900 -0.113 0.000 1.124 80 Y CA 0.029 58.127 58.100 -0.003 0.000 1.178 80 Y CB -0.935 37.575 38.460 0.084 0.000 1.010 80 Y HN -0.032 nan 8.280 nan 0.000 0.536 81 I N 0.372 120.983 120.570 0.069 0.000 2.752 81 I HA -0.024 4.151 4.170 0.009 0.000 0.289 81 I C 0.710 176.787 176.117 -0.065 0.000 1.197 81 I CA -0.103 61.209 61.300 0.020 0.000 1.432 81 I CB 0.049 38.070 38.000 0.035 0.000 1.359 81 I HN 0.382 nan 8.210 nan 0.000 0.571 82 Q N 1.672 121.453 119.800 -0.032 0.000 2.360 82 Q HA -0.194 4.151 4.340 0.009 0.000 0.192 82 Q C 0.545 176.512 176.000 -0.055 0.000 0.615 82 Q CA 0.804 56.586 55.803 -0.036 0.000 1.355 82 Q CB -1.555 27.165 28.738 -0.031 0.000 1.324 82 Q HN 1.080 nan 8.270 nan 0.000 0.885 83 A N 0.736 123.503 122.820 -0.087 0.000 2.555 83 A HA 0.065 4.391 4.320 0.009 0.000 0.233 83 A C 0.828 178.426 177.584 0.024 0.000 1.060 83 A CA 0.921 52.918 52.037 -0.065 0.000 0.759 83 A CB 0.273 19.251 19.000 -0.038 0.000 0.995 83 A HN 0.390 nan 8.150 nan 0.000 0.506 84 Q N -0.430 119.415 119.800 0.074 0.000 2.281 84 Q HA 0.249 4.595 4.340 0.009 0.000 0.215 84 Q C -0.009 176.038 176.000 0.079 0.000 0.867 84 Q CA 0.603 56.467 55.803 0.101 0.000 0.940 84 Q CB 0.453 29.306 28.738 0.192 0.000 1.111 84 Q HN 0.983 nan 8.270 nan 0.000 0.513 85 C N -3.362 115.992 119.300 0.090 0.000 3.259 85 C HA 0.948 5.413 4.460 0.009 0.000 0.344 85 C C -1.461 173.575 174.990 0.078 0.000 1.401 85 C CA -1.018 58.047 59.018 0.078 0.000 1.219 85 C CB 1.074 28.858 27.740 0.073 0.000 1.521 85 C HN 0.141 nan 8.230 nan 0.000 0.455 86 A N 0.468 123.321 122.820 0.056 0.000 2.604 86 A HA 0.862 5.187 4.320 0.009 0.000 0.295 86 A C -1.629 175.942 177.584 -0.021 0.000 1.067 86 A CA -0.484 51.578 52.037 0.042 0.000 0.683 86 A CB 0.951 20.000 19.000 0.083 0.000 1.281 86 A HN 1.168 nan 8.150 nan 0.000 0.407 87 I N 1.835 122.377 120.570 -0.046 0.000 2.418 87 I HA 0.418 4.593 4.170 0.009 0.000 0.287 87 I C -0.824 175.227 176.117 -0.110 0.000 1.008 87 I CA -0.271 60.957 61.300 -0.119 0.000 1.104 87 I CB 1.708 39.595 38.000 -0.189 0.000 1.264 87 I HN 0.490 nan 8.210 nan 0.000 0.438 88 I N 6.558 127.054 120.570 -0.124 0.000 2.339 88 I HA 0.422 4.597 4.170 0.009 0.000 0.290 88 I C -0.237 175.811 176.117 -0.114 0.000 0.994 88 I CA -0.336 60.890 61.300 -0.124 0.000 1.191 88 I CB 1.622 39.583 38.000 -0.064 0.000 1.343 88 I HN 0.544 nan 8.210 nan 0.000 0.458 89 M N 7.679 127.192 119.600 -0.144 0.000 2.508 89 M HA 0.600 5.085 4.480 0.009 0.000 0.327 89 M C -1.263 175.062 176.300 0.042 0.000 1.160 89 M CA -0.481 54.738 55.300 -0.135 0.000 0.980 89 M CB 1.669 34.138 32.600 -0.217 0.000 1.693 89 M HN 0.522 nan 8.290 nan 0.000 0.452 90 F N 0.259 120.174 119.950 -0.058 0.000 2.675 90 F HA 0.735 5.267 4.527 0.008 0.000 0.324 90 F C -1.456 174.351 175.800 0.013 0.000 1.106 90 F CA -1.266 56.740 58.000 0.010 0.000 0.970 90 F CB 0.760 39.813 39.000 0.088 0.000 1.385 90 F HN 0.426 nan 8.300 nan 0.000 0.489 91 D N 0.724 121.205 120.400 0.135 0.000 2.217 91 D HA 0.306 4.951 4.640 0.009 0.000 0.243 91 D C 0.704 177.080 176.300 0.126 0.000 1.054 91 D CA -0.532 53.479 54.000 0.018 0.000 0.838 91 D CB 2.150 42.988 40.800 0.064 0.000 1.162 91 D HN 0.697 nan 8.370 nan 0.000 0.472 92 V N 1.922 121.827 119.914 -0.016 0.000 3.380 92 V HA 0.019 4.144 4.120 0.009 0.000 0.268 92 V C 1.304 177.431 176.094 0.054 0.000 1.168 92 V CA 1.752 64.083 62.300 0.052 0.000 1.156 92 V CB -0.963 30.828 31.823 -0.053 0.000 0.785 92 V HN 0.696 nan 8.190 nan 0.000 0.487 93 T N -3.294 111.292 114.554 0.053 0.000 3.069 93 T HA 0.279 4.634 4.350 0.009 0.000 0.252 93 T C 0.736 175.477 174.700 0.067 0.000 1.053 93 T CA 0.578 62.707 62.100 0.049 0.000 0.964 93 T CB 0.038 68.929 68.868 0.038 0.000 1.005 93 T HN 0.512 nan 8.240 nan 0.000 0.532 94 S N 0.324 116.087 115.700 0.104 0.000 2.746 94 S HA 0.415 4.890 4.470 0.009 0.000 0.273 94 S C 0.964 175.656 174.600 0.153 0.000 1.172 94 S CA -0.879 57.389 58.200 0.113 0.000 1.116 94 S CB 0.740 64.005 63.200 0.108 0.000 1.057 94 S HN 0.356 nan 8.310 nan 0.000 0.483 95 R N 2.183 122.755 120.500 0.121 0.000 2.105 95 R HA -0.083 4.263 4.340 0.009 0.000 0.239 95 R C 2.082 178.476 176.300 0.156 0.000 1.135 95 R CA 1.608 57.791 56.100 0.139 0.000 0.967 95 R CB -0.568 29.784 30.300 0.088 0.000 0.861 95 R HN 0.564 nan 8.270 nan 0.000 0.442 96 V N 1.530 121.509 119.914 0.109 0.000 2.407 96 V HA -0.266 3.859 4.120 0.009 0.000 0.248 96 V C 2.532 178.688 176.094 0.103 0.000 1.055 96 V CA 2.606 64.956 62.300 0.083 0.000 1.049 96 V CB -0.529 31.334 31.823 0.065 0.000 0.662 96 V HN 0.632 nan 8.190 nan 0.000 0.455 97 T N -1.895 112.751 114.554 0.153 0.000 2.720 97 T HA -0.342 4.013 4.350 0.009 0.000 0.268 97 T C 1.887 176.698 174.700 0.185 0.000 1.037 97 T CA 2.241 64.463 62.100 0.203 0.000 1.144 97 T CB -0.878 68.139 68.868 0.249 0.000 0.864 97 T HN 0.669 nan 8.240 nan 0.000 0.444 98 Y N 2.232 122.519 120.300 -0.022 0.000 2.242 98 Y HA -0.017 4.537 4.550 0.008 0.000 0.291 98 Y C 2.634 178.415 175.900 -0.198 0.000 1.137 98 Y CA 1.609 59.501 58.100 -0.346 0.000 1.181 98 Y CB -0.430 37.748 38.460 -0.469 0.000 0.989 98 Y HN 0.111 nan 8.280 nan 0.000 0.527 99 K N 0.461 120.722 120.400 -0.231 0.000 2.288 99 K HA -0.044 4.281 4.320 0.009 0.000 0.201 99 K C 1.335 177.828 176.600 -0.179 0.000 1.048 99 K CA 0.999 57.125 56.287 -0.269 0.000 0.956 99 K CB -0.608 31.825 32.500 -0.111 0.000 0.746 99 K HN 0.530 nan 8.250 nan 0.000 0.461 100 N N 0.577 119.228 118.700 -0.083 0.000 2.521 100 N HA 0.005 4.750 4.740 0.009 0.000 0.188 100 N C 1.402 176.929 175.510 0.028 0.000 1.146 100 N CA 0.319 53.345 53.050 -0.040 0.000 0.893 100 N CB -0.053 38.459 38.487 0.041 0.000 0.975 100 N HN 0.066 nan 8.380 nan 0.000 0.451 101 V N 2.091 121.994 119.914 -0.018 0.000 2.287 101 V HA -0.170 3.955 4.120 0.009 0.000 0.248 101 V C -0.509 175.642 176.094 0.094 0.000 1.053 101 V CA 1.755 64.073 62.300 0.030 0.000 1.027 101 V CB -1.359 30.295 31.823 -0.282 0.000 0.646 101 V HN 0.196 nan 8.190 nan 0.000 0.447 102 P HA -0.193 nan 4.420 nan 0.000 0.216 102 P C 1.261 178.603 177.300 0.070 0.000 1.157 102 P CA 1.876 65.068 63.100 0.153 0.000 0.880 102 P CB -0.258 31.496 31.700 0.089 0.000 0.791 103 N N -2.039 116.633 118.700 -0.046 0.000 2.188 103 N HA -0.155 4.590 4.740 0.009 0.000 0.184 103 N C 1.726 177.132 175.510 -0.173 0.000 1.018 103 N CA 0.784 53.736 53.050 -0.163 0.000 0.858 103 N CB -0.408 37.900 38.487 -0.299 0.000 0.989 103 N HN 0.246 nan 8.380 nan 0.000 0.426 104 W N 0.653 121.972 121.300 0.032 0.000 2.358 104 W HA -0.111 4.554 4.660 0.009 0.000 0.303 104 W C 2.353 178.921 176.519 0.083 0.000 1.208 104 W CA 0.714 58.093 57.345 0.057 0.000 1.274 104 W CB -0.517 28.977 29.460 0.057 0.000 1.138 104 W HN 0.268 nan 8.180 nan 0.000 0.515 105 H N 0.709 119.887 119.070 0.180 0.000 2.387 105 H HA -0.184 4.377 4.556 0.009 0.000 0.299 105 H C 2.662 178.002 175.328 0.020 0.000 1.090 105 H CA 1.335 57.435 56.048 0.088 0.000 1.332 105 H CB 0.025 29.833 29.762 0.077 0.000 1.386 105 H HN -0.030 nan 8.280 nan 0.000 0.516 106 R N 1.030 121.528 120.500 -0.004 0.000 2.083 106 R HA -0.155 4.190 4.340 0.009 0.000 0.237 106 R C 1.237 177.468 176.300 -0.116 0.000 1.137 106 R CA 2.105 58.143 56.100 -0.103 0.000 0.951 106 R CB -0.554 29.689 30.300 -0.096 0.000 0.851 106 R HN 0.350 nan 8.270 nan 0.000 0.434 107 D N 0.979 121.307 120.400 -0.120 0.000 2.097 107 D HA -0.117 4.528 4.640 0.009 0.000 0.195 107 D C 2.198 178.245 176.300 -0.421 0.000 0.989 107 D CA 1.432 55.271 54.000 -0.268 0.000 0.827 107 D CB -0.286 40.359 40.800 -0.259 0.000 0.966 107 D HN 0.260 nan 8.370 nan 0.000 0.456 108 L N -0.011 121.060 121.223 -0.254 0.000 2.042 108 L HA -0.160 4.185 4.340 0.009 0.000 0.210 108 L C 2.565 179.383 176.870 -0.086 0.000 1.076 108 L CA 0.612 55.360 54.840 -0.153 0.000 0.749 108 L CB -0.525 41.579 42.059 0.075 0.000 0.893 108 L HN -0.049 nan 8.230 nan 0.000 0.432 109 V N -0.162 119.712 119.914 -0.067 0.000 2.295 109 V HA -0.319 3.806 4.120 0.009 0.000 0.246 109 V C 2.758 178.799 176.094 -0.088 0.000 1.049 109 V CA 1.967 64.219 62.300 -0.080 0.000 1.024 109 V CB -0.593 31.139 31.823 -0.151 0.000 0.648 109 V HN 0.439 nan 8.190 nan 0.000 0.447 110 R N -0.360 120.072 120.500 -0.113 0.000 2.094 110 R HA -0.162 4.183 4.340 0.009 0.000 0.239 110 R C 2.067 178.320 176.300 -0.079 0.000 1.137 110 R CA 2.178 58.221 56.100 -0.096 0.000 0.943 110 R CB -0.236 30.000 30.300 -0.107 0.000 0.850 110 R HN 0.439 nan 8.270 nan 0.000 0.433 111 V N -1.009 118.841 119.914 -0.107 0.000 2.725 111 V HA -0.126 3.999 4.120 0.009 0.000 0.247 111 V C 1.798 177.879 176.094 -0.021 0.000 1.058 111 V CA 1.113 63.382 62.300 -0.052 0.000 1.080 111 V CB 0.435 32.233 31.823 -0.042 0.000 0.713 111 V HN 0.508 nan 8.190 nan 0.000 0.465 112 C N -1.381 117.902 119.300 -0.028 0.000 3.230 112 C HA 0.325 4.790 4.460 0.009 0.000 0.300 112 C C 1.294 176.287 174.990 0.005 0.000 1.292 112 C CA -0.656 58.365 59.018 0.004 0.000 1.707 112 C CB -0.420 27.336 27.740 0.026 0.000 2.181 112 C HN 0.691 nan 8.230 nan 0.000 0.655 113 E N 1.078 121.274 120.200 -0.007 0.000 3.132 113 E HA -0.316 4.039 4.350 0.009 0.000 0.362 113 E C -0.399 176.209 176.600 0.013 0.000 1.473 113 E CA 1.624 58.022 56.400 -0.004 0.000 1.471 113 E CB -1.171 28.526 29.700 -0.004 0.000 1.727 113 E HN 0.691 nan 8.360 nan 0.000 0.509 114 N N 1.971 120.681 118.700 0.017 0.000 3.034 114 N HA 0.301 5.046 4.740 0.009 0.000 0.265 114 N C -0.438 175.093 175.510 0.035 0.000 1.166 114 N CA 0.007 53.074 53.050 0.028 0.000 1.081 114 N CB -0.253 38.246 38.487 0.019 0.000 1.378 114 N HN 0.219 nan 8.380 nan 0.000 0.520 115 I N -2.443 118.157 120.570 0.050 0.000 2.607 115 I HA 0.673 4.848 4.170 0.009 0.000 0.305 115 I C -2.257 173.904 176.117 0.074 0.000 0.995 115 I CA -2.826 58.505 61.300 0.051 0.000 1.148 115 I CB 1.399 39.431 38.000 0.055 0.000 1.323 115 I HN 0.027 nan 8.210 nan 0.000 0.461 116 P HA 0.404 nan 4.420 nan 0.000 0.276 116 P C -0.897 176.513 177.300 0.183 0.000 1.253 116 P CA 0.266 63.450 63.100 0.141 0.000 0.766 116 P CB 0.706 32.425 31.700 0.030 0.000 0.845 117 I N 3.023 123.702 120.570 0.183 0.000 2.509 117 I HA 0.345 4.520 4.170 0.009 0.000 0.293 117 I C -0.109 175.981 176.117 -0.046 0.000 1.020 117 I CA -1.188 60.146 61.300 0.057 0.000 1.088 117 I CB 2.401 40.394 38.000 -0.012 0.000 1.267 117 I HN 0.014 nan 8.210 nan 0.000 0.430 118 V N 6.056 125.903 119.914 -0.111 0.000 2.483 118 V HA 0.388 4.513 4.120 0.009 0.000 0.295 118 V C -0.390 175.576 176.094 -0.214 0.000 1.035 118 V CA -0.739 61.415 62.300 -0.244 0.000 0.896 118 V CB 1.956 33.640 31.823 -0.233 0.000 0.986 118 V HN 0.408 nan 8.190 nan 0.000 0.447 119 L N 5.181 126.281 121.223 -0.205 0.000 2.282 119 L HA 0.593 4.939 4.340 0.009 0.000 0.288 119 L C -0.483 176.312 176.870 -0.125 0.000 1.033 119 L CA 0.290 55.084 54.840 -0.076 0.000 0.807 119 L CB 0.843 42.934 42.059 0.053 0.000 1.209 119 L HN 0.778 nan 8.230 nan 0.000 0.423 120 C N 3.764 122.956 119.300 -0.179 0.000 2.345 120 C HA 0.767 5.232 4.460 0.009 0.000 0.323 120 C C 0.679 175.396 174.990 -0.455 0.000 1.276 120 C CA -0.839 57.953 59.018 -0.377 0.000 1.543 120 C CB 0.788 28.232 27.740 -0.493 0.000 2.211 120 C HN 0.984 nan 8.230 nan 0.000 0.493 121 G N 3.058 111.532 108.800 -0.542 0.000 2.377 121 G HA2 0.421 4.386 3.960 0.009 0.000 0.316 121 G HA3 0.421 4.386 3.960 0.009 0.000 0.316 121 G C -0.511 174.076 174.900 -0.522 0.000 1.115 121 G CA 0.005 44.590 45.100 -0.858 0.000 0.952 121 G HN 0.722 nan 8.290 nan 0.000 0.441 122 N N 1.199 119.608 118.700 -0.485 0.000 2.476 122 N HA 0.342 5.087 4.740 0.009 0.000 0.276 122 N C 0.431 175.854 175.510 -0.145 0.000 1.204 122 N CA -0.605 52.294 53.050 -0.252 0.000 0.974 122 N CB 0.653 39.005 38.487 -0.226 0.000 1.204 122 N HN 0.496 nan 8.380 nan 0.000 0.543 123 K N -0.587 119.783 120.400 -0.050 0.000 3.200 123 K HA -0.107 4.218 4.320 0.009 0.000 0.272 123 K C 0.556 177.157 176.600 0.002 0.000 1.150 123 K CA 0.681 56.964 56.287 -0.007 0.000 0.801 123 K CB -2.266 30.229 32.500 -0.008 0.000 1.269 123 K HN 0.422 nan 8.250 nan 0.000 0.500 124 V N -2.015 117.912 119.914 0.022 0.000 3.573 124 V HA -0.125 4.000 4.120 0.009 0.000 0.270 124 V C 1.948 178.121 176.094 0.131 0.000 1.221 124 V CA 1.501 63.832 62.300 0.052 0.000 1.163 124 V CB -0.216 31.638 31.823 0.052 0.000 0.847 124 V HN 0.418 nan 8.190 nan 0.000 0.468 125 D N 1.311 121.752 120.400 0.068 0.000 2.224 125 D HA -0.081 4.564 4.640 0.009 0.000 0.205 125 D C 0.982 177.311 176.300 0.047 0.000 0.965 125 D CA 0.418 54.440 54.000 0.037 0.000 0.852 125 D CB -0.173 40.640 40.800 0.022 0.000 0.947 125 D HN 0.534 nan 8.370 nan 0.000 0.494 126 I N 1.708 122.310 120.570 0.054 0.000 2.587 126 I HA -0.050 4.125 4.170 0.009 0.000 0.284 126 I C 1.725 177.885 176.117 0.071 0.000 1.134 126 I CA -0.330 61.000 61.300 0.050 0.000 1.410 126 I CB 1.062 39.086 38.000 0.041 0.000 1.392 126 I HN -0.172 nan 8.210 nan 0.000 0.545 127 K N 4.534 124.966 120.400 0.055 0.000 2.063 127 K HA -0.215 4.110 4.320 0.009 0.000 0.208 127 K C 0.691 177.334 176.600 0.071 0.000 1.048 127 K CA 1.543 57.865 56.287 0.059 0.000 0.928 127 K CB -0.053 32.465 32.500 0.029 0.000 0.713 127 K HN 0.584 nan 8.250 nan 0.000 0.442 128 D N 0.660 121.092 120.400 0.054 0.000 2.522 128 D HA 0.050 4.695 4.640 0.009 0.000 0.218 128 D C -0.930 175.398 176.300 0.047 0.000 1.149 128 D CA -0.229 53.800 54.000 0.048 0.000 0.981 128 D CB 0.040 40.861 40.800 0.034 0.000 1.041 128 D HN 0.113 nan 8.370 nan 0.000 0.518 129 R N 2.637 123.172 120.500 0.059 0.000 2.340 129 R HA 0.164 4.509 4.340 0.009 0.000 0.300 129 R C 0.800 177.109 176.300 0.014 0.000 1.069 129 R CA -0.439 55.680 56.100 0.032 0.000 0.984 129 R CB 0.712 31.027 30.300 0.026 0.000 1.003 129 R HN 0.131 nan 8.270 nan 0.000 0.459 130 K N 2.666 123.067 120.400 0.002 0.000 2.214 130 K HA 0.109 4.434 4.320 0.009 0.000 0.201 130 K C 0.229 176.798 176.600 -0.051 0.000 1.049 130 K CA 0.651 56.932 56.287 -0.010 0.000 0.978 130 K CB 0.368 32.871 32.500 0.007 0.000 0.842 130 K HN 0.344 nan 8.250 nan 0.000 0.474 131 V N 3.458 123.332 119.914 -0.066 0.000 2.333 131 V HA 0.231 4.356 4.120 0.009 0.000 0.274 131 V C 0.153 176.166 176.094 -0.135 0.000 1.028 131 V CA -0.563 61.640 62.300 -0.162 0.000 0.851 131 V CB 1.013 32.726 31.823 -0.184 0.000 1.000 131 V HN 0.092 nan 8.190 nan 0.000 0.456 132 K N 2.604 122.912 120.400 -0.155 0.000 2.288 132 K HA 0.721 5.046 4.320 0.009 0.000 0.234 132 K C 1.454 177.968 176.600 -0.143 0.000 1.037 132 K CA -0.162 56.051 56.287 -0.122 0.000 0.914 132 K CB 1.314 33.772 32.500 -0.069 0.000 1.197 132 K HN 0.534 nan 8.250 nan 0.000 0.471 133 A N 1.111 123.868 122.820 -0.105 0.000 1.948 133 A HA -0.203 4.122 4.320 0.009 0.000 0.220 133 A C 1.605 179.113 177.584 -0.126 0.000 1.177 133 A CA 1.639 53.608 52.037 -0.113 0.000 0.636 133 A CB -0.423 18.551 19.000 -0.043 0.000 0.815 133 A HN 0.592 nan 8.150 nan 0.000 0.449 134 K N 0.217 120.560 120.400 -0.095 0.000 2.103 134 K HA -0.090 4.235 4.320 0.009 0.000 0.207 134 K C 2.033 178.583 176.600 -0.083 0.000 1.048 134 K CA 1.520 57.760 56.287 -0.078 0.000 0.930 134 K CB -0.442 32.023 32.500 -0.058 0.000 0.716 134 K HN 0.484 nan 8.250 nan 0.000 0.444 135 S N 1.205 116.832 115.700 -0.123 0.000 2.481 135 S HA -0.004 4.471 4.470 0.009 0.000 0.231 135 S C 1.775 176.362 174.600 -0.021 0.000 0.996 135 S CA 0.465 58.600 58.200 -0.108 0.000 0.942 135 S CB -0.043 62.975 63.200 -0.302 0.000 0.768 135 S HN 0.151 nan 8.310 nan 0.000 0.520 136 I N 1.410 121.914 120.570 -0.110 0.000 2.761 136 I HA -0.025 4.150 4.170 0.009 0.000 0.261 136 I C 2.083 178.172 176.117 -0.047 0.000 1.198 136 I CA 0.529 61.755 61.300 -0.123 0.000 1.482 136 I CB -1.232 36.429 38.000 -0.565 0.000 1.100 136 I HN 0.135 nan 8.210 nan 0.000 0.445 137 V N 1.101 120.988 119.914 -0.044 0.000 2.317 137 V HA -0.346 3.779 4.120 0.009 0.000 0.251 137 V C 2.394 178.481 176.094 -0.011 0.000 1.065 137 V CA 2.058 64.341 62.300 -0.030 0.000 1.049 137 V CB -1.037 30.771 31.823 -0.025 0.000 0.651 137 V HN 0.312 nan 8.190 nan 0.000 0.450 138 F N 0.910 120.774 119.950 -0.143 0.000 2.065 138 F HA -0.269 4.263 4.527 0.009 0.000 0.298 138 F C 2.615 178.256 175.800 -0.264 0.000 1.112 138 F CA 2.308 60.169 58.000 -0.231 0.000 1.212 138 F CB -0.530 38.269 39.000 -0.335 0.000 0.975 138 F HN 0.270 nan 8.300 nan 0.000 0.476 139 H N -0.212 118.828 119.070 -0.049 0.000 2.421 139 H HA -0.048 4.513 4.556 0.008 0.000 0.298 139 H C 2.418 177.641 175.328 -0.175 0.000 1.087 139 H CA 1.229 57.194 56.048 -0.139 0.000 1.330 139 H CB -0.285 29.461 29.762 -0.027 0.000 1.388 139 H HN 0.199 nan 8.280 nan 0.000 0.526 140 R N 1.435 121.900 120.500 -0.058 0.000 2.120 140 R HA -0.075 4.270 4.340 0.009 0.000 0.234 140 R C 1.946 178.178 176.300 -0.113 0.000 1.123 140 R CA 0.806 56.853 56.100 -0.089 0.000 0.975 140 R CB -0.124 30.127 30.300 -0.083 0.000 0.866 140 R HN 0.419 nan 8.270 nan 0.000 0.446 141 K N 0.257 120.555 120.400 -0.170 0.000 2.439 141 K HA -0.012 4.313 4.320 0.009 0.000 0.197 141 K C 1.421 177.897 176.600 -0.206 0.000 1.041 141 K CA 0.622 56.800 56.287 -0.182 0.000 0.970 141 K CB 0.191 32.567 32.500 -0.206 0.000 0.773 141 K HN -0.078 nan 8.250 nan 0.000 0.479 142 K N 0.491 120.753 120.400 -0.231 0.000 2.404 142 K HA 0.076 4.401 4.320 0.009 0.000 0.194 142 K C -0.065 176.536 176.600 0.001 0.000 1.023 142 K CA 0.144 56.356 56.287 -0.125 0.000 1.094 142 K CB 0.066 32.511 32.500 -0.093 0.000 0.841 142 K HN 0.230 nan 8.250 nan 0.000 0.523 143 N N 0.650 119.333 118.700 -0.029 0.000 2.869 143 N HA -0.152 4.593 4.740 0.009 0.000 0.249 143 N C -0.882 174.618 175.510 -0.018 0.000 1.104 143 N CA 0.117 53.167 53.050 -0.000 0.000 0.760 143 N CB -1.101 37.408 38.487 0.038 0.000 1.108 143 N HN 0.119 nan 8.380 nan 0.000 0.555 144 L N 1.016 122.188 121.223 -0.085 0.000 2.375 144 L HA 0.323 4.668 4.340 0.009 0.000 0.271 144 L C 0.767 177.486 176.870 -0.251 0.000 1.107 144 L CA -0.306 54.433 54.840 -0.169 0.000 0.806 144 L CB 1.157 43.098 42.059 -0.195 0.000 1.146 144 L HN 0.071 nan 8.230 nan 0.000 0.447 145 Q N 1.656 121.175 119.800 -0.469 0.000 2.230 145 Q HA 0.277 4.622 4.340 0.009 0.000 0.248 145 Q C -1.573 174.089 176.000 -0.563 0.000 0.915 145 Q CA -0.119 55.237 55.803 -0.745 0.000 0.900 145 Q CB 1.206 28.951 28.738 -1.654 0.000 1.229 145 Q HN 0.366 nan 8.270 nan 0.000 0.439 146 Y N 3.206 123.081 120.300 -0.708 0.000 2.409 146 Y HA 0.569 5.124 4.550 0.009 0.000 0.343 146 Y C -1.834 173.556 175.900 -0.851 0.000 0.973 146 Y CA -0.837 56.921 58.100 -0.570 0.000 1.064 146 Y CB 1.135 39.414 38.460 -0.302 0.000 1.207 146 Y HN 0.672 nan 8.280 nan 0.000 0.452 147 Y N 2.805 122.388 120.300 -1.195 0.000 2.457 147 Y HA 0.298 4.852 4.550 0.008 0.000 0.343 147 Y C -0.664 174.575 175.900 -1.102 0.000 0.994 147 Y CA -1.482 56.059 58.100 -0.932 0.000 1.031 147 Y CB 1.435 39.567 38.460 -0.546 0.000 1.246 147 Y HN 0.533 nan 8.280 nan 0.000 0.449 148 D N 2.951 123.102 120.400 -0.414 0.000 2.348 148 D HA 0.342 4.987 4.640 0.009 0.000 0.253 148 D C -0.528 175.722 176.300 -0.083 0.000 1.161 148 D CA 0.403 54.306 54.000 -0.162 0.000 0.876 148 D CB 0.692 41.547 40.800 0.091 0.000 1.160 148 D HN 0.212 nan 8.370 nan 0.000 0.459 149 I N 0.919 121.443 120.570 -0.077 0.000 2.689 149 I HA 0.274 4.449 4.170 0.009 0.000 0.299 149 I C -0.084 176.109 176.117 0.127 0.000 1.059 149 I CA -0.712 60.583 61.300 -0.008 0.000 1.055 149 I CB 1.872 39.750 38.000 -0.203 0.000 1.243 149 I HN 0.160 nan 8.210 nan 0.000 0.425 150 S N 3.410 119.261 115.700 0.253 0.000 2.745 150 S HA 0.585 5.060 4.470 0.009 0.000 0.283 150 S C 0.760 175.508 174.600 0.248 0.000 1.170 150 S CA -0.091 58.237 58.200 0.215 0.000 1.119 150 S CB 1.025 64.348 63.200 0.206 0.000 1.035 150 S HN 0.734 nan 8.310 nan 0.000 0.483 151 A N 5.369 128.333 122.820 0.240 0.000 1.902 151 A HA -0.033 4.292 4.320 0.009 0.000 0.217 151 A C 2.157 179.857 177.584 0.192 0.000 1.181 151 A CA 1.162 53.389 52.037 0.317 0.000 0.623 151 A CB -0.355 18.851 19.000 0.344 0.000 0.818 151 A HN 0.706 nan 8.150 nan 0.000 0.443 152 K N 0.404 120.883 120.400 0.131 0.000 2.209 152 K HA -0.099 4.226 4.320 0.009 0.000 0.204 152 K C 1.985 178.630 176.600 0.074 0.000 1.048 152 K CA 1.603 57.940 56.287 0.084 0.000 0.940 152 K CB -0.314 32.225 32.500 0.066 0.000 0.729 152 K HN 0.683 nan 8.250 nan 0.000 0.451 153 S N -0.246 115.516 115.700 0.103 0.000 2.539 153 S HA 0.069 4.544 4.470 0.009 0.000 0.221 153 S C 0.245 174.918 174.600 0.122 0.000 0.987 153 S CA -0.286 57.971 58.200 0.095 0.000 0.929 153 S CB 0.093 63.347 63.200 0.090 0.000 0.832 153 S HN 0.173 nan 8.310 nan 0.000 0.492 154 N N 0.039 118.830 118.700 0.152 0.000 2.829 154 N HA -0.196 4.549 4.740 0.009 0.000 0.250 154 N C -0.654 175.018 175.510 0.270 0.000 1.090 154 N CA 0.867 54.021 53.050 0.172 0.000 0.781 154 N CB -2.238 36.277 38.487 0.046 0.000 1.124 154 N HN 0.719 nan 8.380 nan 0.000 0.559 155 Y N 2.421 122.812 120.300 0.152 0.000 2.537 155 Y HA 0.189 4.745 4.550 0.009 0.000 0.339 155 Y C 0.876 176.863 175.900 0.145 0.000 1.066 155 Y CA -0.083 58.095 58.100 0.131 0.000 1.357 155 Y CB 0.077 38.600 38.460 0.104 0.000 1.175 155 Y HN 0.155 nan 8.280 nan 0.000 0.525 156 N N 4.214 122.733 118.700 -0.302 0.000 2.741 156 N HA -0.335 4.410 4.740 0.009 0.000 0.250 156 N C 0.643 176.153 175.510 -0.000 0.000 1.115 156 N CA 1.306 54.190 53.050 -0.275 0.000 0.724 156 N CB -1.912 36.278 38.487 -0.496 0.000 1.090 156 N HN 0.816 nan 8.380 nan 0.000 0.558 157 F N 1.971 121.966 119.950 0.075 0.000 2.065 157 F HA -0.245 4.286 4.527 0.008 0.000 0.298 157 F C 2.186 178.161 175.800 0.291 0.000 1.112 157 F CA 2.439 60.578 58.000 0.233 0.000 1.212 157 F CB -0.034 39.076 39.000 0.183 0.000 0.975 157 F HN 0.277 nan 8.300 nan 0.000 0.476 158 E N 0.037 120.414 120.200 0.297 0.000 2.338 158 E HA -0.140 4.215 4.350 0.009 0.000 0.197 158 E C 1.842 178.481 176.600 0.065 0.000 1.007 158 E CA 1.004 57.587 56.400 0.306 0.000 0.849 158 E CB -0.573 29.409 29.700 0.471 0.000 0.774 158 E HN 0.386 nan 8.360 nan 0.000 0.506 159 K N 0.605 120.872 120.400 -0.222 0.000 2.009 159 K HA -0.107 4.219 4.320 0.009 0.000 0.210 159 K C -0.542 175.710 176.600 -0.580 0.000 1.049 159 K CA 1.851 57.782 56.287 -0.593 0.000 0.929 159 K CB -1.187 30.611 32.500 -1.169 0.000 0.714 159 K HN 0.244 nan 8.250 nan 0.000 0.440 160 P HA -0.125 nan 4.420 nan 0.000 0.217 160 P C 1.137 178.161 177.300 -0.459 0.000 1.150 160 P CA 1.320 64.170 63.100 -0.417 0.000 0.832 160 P CB -0.085 31.265 31.700 -0.583 0.000 0.787 161 F N -1.142 118.618 119.950 -0.316 0.000 2.186 161 F HA -0.050 4.481 4.527 0.007 0.000 0.299 161 F C 2.234 177.951 175.800 -0.140 0.000 1.090 161 F CA 0.749 58.479 58.000 -0.450 0.000 1.307 161 F CB -1.466 37.038 39.000 -0.828 0.000 1.019 161 F HN -0.168 nan 8.300 nan 0.000 0.489 162 L N -1.217 120.008 121.223 0.004 0.000 2.109 162 L HA -0.118 4.227 4.340 0.009 0.000 0.207 162 L C 2.093 178.911 176.870 -0.086 0.000 1.086 162 L CA 1.442 56.117 54.840 -0.275 0.000 0.760 162 L CB -0.717 41.000 42.059 -0.570 0.000 0.910 162 L HN 0.284 nan 8.230 nan 0.000 0.437 163 W N -0.067 121.143 121.300 -0.150 0.000 2.379 163 W HA -0.145 4.521 4.660 0.010 0.000 0.307 163 W C 2.141 178.620 176.519 -0.066 0.000 1.200 163 W CA 1.911 59.214 57.345 -0.069 0.000 1.297 163 W CB -0.163 29.317 29.460 0.033 0.000 1.140 163 W HN 0.085 nan 8.180 nan 0.000 0.507 164 L N 0.599 121.890 121.223 0.114 0.000 2.042 164 L HA -0.225 4.120 4.340 0.009 0.000 0.210 164 L C 2.731 179.557 176.870 -0.074 0.000 1.076 164 L CA 1.512 56.331 54.840 -0.035 0.000 0.749 164 L CB -1.573 40.486 42.059 -0.000 0.000 0.893 164 L HN 0.090 nan 8.230 nan 0.000 0.432 165 A N 0.275 123.155 122.820 0.100 0.000 1.883 165 A HA -0.250 4.075 4.320 0.009 0.000 0.217 165 A C 2.401 179.923 177.584 -0.103 0.000 1.186 165 A CA 1.884 53.960 52.037 0.065 0.000 0.624 165 A CB -0.562 18.570 19.000 0.219 0.000 0.822 165 A HN 0.315 nan 8.150 nan 0.000 0.444 166 R N -0.379 120.014 120.500 -0.178 0.000 2.083 166 R HA -0.135 4.210 4.340 0.009 0.000 0.237 166 R C 2.266 178.382 176.300 -0.308 0.000 1.137 166 R CA 1.679 57.640 56.100 -0.231 0.000 0.951 166 R CB -0.217 29.920 30.300 -0.271 0.000 0.851 166 R HN 0.389 nan 8.270 nan 0.000 0.434 167 K N 0.684 120.793 120.400 -0.485 0.000 2.002 167 K HA -0.138 4.187 4.320 0.009 0.000 0.209 167 K C 2.209 178.636 176.600 -0.288 0.000 1.048 167 K CA 1.340 57.343 56.287 -0.473 0.000 0.930 167 K CB -0.462 31.616 32.500 -0.704 0.000 0.714 167 K HN 0.212 nan 8.250 nan 0.000 0.438 168 L N 0.633 121.687 121.223 -0.282 0.000 2.046 168 L HA -0.143 4.202 4.340 0.009 0.000 0.208 168 L C 2.445 179.251 176.870 -0.107 0.000 1.077 168 L CA 1.142 55.840 54.840 -0.238 0.000 0.747 168 L CB -0.372 41.378 42.059 -0.515 0.000 0.896 168 L HN 0.092 nan 8.230 nan 0.000 0.432 169 I N -0.715 119.808 120.570 -0.079 0.000 2.876 169 I HA -0.020 4.155 4.170 0.009 0.000 0.264 169 I C 1.411 177.508 176.117 -0.033 0.000 1.204 169 I CA 0.754 62.049 61.300 -0.008 0.000 1.485 169 I CB -0.297 37.719 38.000 0.026 0.000 1.103 169 I HN 0.474 nan 8.210 nan 0.000 0.446 170 G N 1.771 110.526 108.800 -0.076 0.000 2.171 170 G HA2 -0.232 3.733 3.960 0.009 0.000 0.238 170 G HA3 -0.232 3.733 3.960 0.009 0.000 0.238 170 G C -0.313 174.552 174.900 -0.059 0.000 1.039 170 G CA 0.130 45.189 45.100 -0.070 0.000 0.759 170 G HN 0.390 nan 8.290 nan 0.000 0.501 171 D N -0.389 119.969 120.400 -0.070 0.000 2.575 171 D HA 0.493 5.138 4.640 0.009 0.000 0.250 171 D C -0.993 175.265 176.300 -0.071 0.000 1.279 171 D CA -1.830 52.138 54.000 -0.052 0.000 0.925 171 D CB 1.952 42.735 40.800 -0.028 0.000 1.261 171 D HN 0.023 nan 8.370 nan 0.000 0.567 172 P HA 0.044 nan 4.420 nan 0.000 0.236 172 P C 0.308 177.583 177.300 -0.042 0.000 1.177 172 P CA 0.296 63.360 63.100 -0.059 0.000 0.773 172 P CB 0.547 32.222 31.700 -0.041 0.000 0.878 173 N N -0.216 118.465 118.700 -0.032 0.000 2.268 173 N HA 0.076 4.821 4.740 0.009 0.000 0.204 173 N C 0.440 175.936 175.510 -0.023 0.000 1.124 173 N CA -0.267 52.770 53.050 -0.022 0.000 0.838 173 N CB 0.131 38.613 38.487 -0.008 0.000 0.994 173 N HN 0.179 nan 8.380 nan 0.000 0.489 174 L N 1.839 123.040 121.223 -0.037 0.000 2.453 174 L HA 0.039 4.384 4.340 0.009 0.000 0.272 174 L C 0.175 177.004 176.870 -0.068 0.000 1.182 174 L CA 0.736 55.557 54.840 -0.031 0.000 0.858 174 L CB 0.459 42.497 42.059 -0.036 0.000 1.120 174 L HN -0.024 nan 8.230 nan 0.000 0.474 175 E N 3.564 123.747 120.200 -0.028 0.000 2.369 175 E HA 0.356 4.711 4.350 0.009 0.000 0.270 175 E C -1.346 175.310 176.600 0.093 0.000 0.909 175 E CA -0.599 55.775 56.400 -0.044 0.000 0.775 175 E CB 1.587 31.299 29.700 0.021 0.000 1.270 175 E HN 0.221 nan 8.360 nan 0.000 0.445 176 F N 1.111 121.122 119.950 0.102 0.000 2.420 176 F HA 0.073 4.605 4.527 0.009 0.000 0.352 176 F C 1.631 177.509 175.800 0.130 0.000 1.108 176 F CA -1.006 57.082 58.000 0.147 0.000 1.162 176 F CB 0.711 39.828 39.000 0.195 0.000 1.118 176 F HN 0.232 nan 8.300 nan 0.000 0.510 177 V N 0.427 120.537 119.914 0.326 0.000 3.541 177 V HA 0.621 4.746 4.120 0.009 0.000 0.267 177 V C 0.565 176.759 176.094 0.167 0.000 1.213 177 V CA 0.634 63.055 62.300 0.201 0.000 1.149 177 V CB -0.832 31.080 31.823 0.149 0.000 0.822 177 V HN 0.732 nan 8.190 nan 0.000 0.462 178 A N 0.046 122.982 122.820 0.192 0.000 2.594 178 A HA 0.772 5.097 4.320 0.009 0.000 0.296 178 A C -1.046 176.621 177.584 0.139 0.000 1.061 178 A CA -0.601 51.512 52.037 0.127 0.000 0.689 178 A CB 1.498 20.535 19.000 0.062 0.000 1.280 178 A HN 0.195 nan 8.150 nan 0.000 0.406 179 M N 2.706 122.367 119.600 0.101 0.000 2.250 179 M HA 0.555 5.040 4.480 0.009 0.000 0.344 179 M C -1.996 174.288 176.300 -0.026 0.000 1.150 179 M CA -1.822 53.525 55.300 0.079 0.000 1.147 179 M CB 0.162 32.814 32.600 0.087 0.000 1.498 179 M HN 0.567 nan 8.290 nan 0.000 0.461 180 P HA 0.304 nan 4.420 nan 0.000 0.275 180 P C -1.488 175.628 177.300 -0.307 0.000 1.228 180 P CA -0.535 62.383 63.100 -0.303 0.000 0.786 180 P CB 0.232 31.570 31.700 -0.602 0.000 0.927 181 A N 3.282 125.911 122.820 -0.318 0.000 2.522 181 A HA 0.311 4.636 4.320 0.009 0.000 0.256 181 A C 0.154 177.542 177.584 -0.326 0.000 1.086 181 A CA 0.002 51.882 52.037 -0.261 0.000 0.763 181 A CB -0.853 18.018 19.000 -0.215 0.000 1.024 181 A HN 0.516 nan 8.150 nan 0.000 0.502 182 L N 2.048 123.112 121.223 -0.264 0.000 2.330 182 L HA 0.632 4.977 4.340 0.009 0.000 0.271 182 L C 0.806 177.552 176.870 -0.207 0.000 1.013 182 L CA -0.898 53.765 54.840 -0.296 0.000 0.816 182 L CB 1.790 43.650 42.059 -0.332 0.000 1.287 182 L HN 0.755 nan 8.230 nan 0.000 0.435 183 A N 2.863 125.562 122.820 -0.201 0.000 2.524 183 A HA 0.365 4.690 4.320 0.009 0.000 0.250 183 A C -2.237 175.284 177.584 -0.105 0.000 1.078 183 A CA -0.844 51.113 52.037 -0.133 0.000 0.761 183 A CB -0.854 18.080 19.000 -0.111 0.000 1.012 183 A HN 0.399 nan 8.150 nan 0.000 0.500 184 P HA 0.161 nan 4.420 nan 0.000 0.264 184 P C -2.403 174.875 177.300 -0.037 0.000 1.183 184 P CA -0.636 62.432 63.100 -0.054 0.000 0.763 184 P CB -0.401 31.271 31.700 -0.045 0.000 0.807 185 P HA -0.008 nan 4.420 nan 0.000 0.264 185 P C 0.358 177.657 177.300 -0.000 0.000 1.183 185 P CA 0.598 63.697 63.100 -0.002 0.000 0.763 185 P CB 0.441 32.147 31.700 0.011 0.000 0.807 186 E N 0.336 120.540 120.200 0.008 0.000 2.460 186 E HA 0.190 4.545 4.350 0.009 0.000 0.200 186 E C 0.191 176.799 176.600 0.013 0.000 1.011 186 E CA -0.004 56.401 56.400 0.009 0.000 0.912 186 E CB 0.732 30.440 29.700 0.013 0.000 0.953 186 E HN 0.139 nan 8.360 nan 0.000 0.494 187 V N 0.458 120.383 119.914 0.017 0.000 3.147 187 V HA 0.276 4.401 4.120 0.009 0.000 0.306 187 V C -1.336 174.766 176.094 0.013 0.000 1.209 187 V CA -0.944 61.365 62.300 0.015 0.000 1.023 187 V CB 2.377 34.212 31.823 0.020 0.000 1.059 187 V HN -0.221 nan 8.190 nan 0.000 0.435 188 V N 5.182 125.098 119.914 0.004 0.000 2.407 188 V HA 0.397 4.522 4.120 0.009 0.000 0.278 188 V C 0.238 176.321 176.094 -0.019 0.000 1.037 188 V CA -0.377 61.921 62.300 -0.003 0.000 0.900 188 V CB 1.302 33.120 31.823 -0.008 0.000 0.983 188 V HN 0.863 nan 8.190 nan 0.000 0.459 189 M N 5.051 124.632 119.600 -0.032 0.000 2.193 189 M HA 0.254 4.739 4.480 0.009 0.000 0.342 189 M C 0.029 176.259 176.300 -0.116 0.000 1.413 189 M CA -0.180 55.060 55.300 -0.099 0.000 1.191 189 M CB -0.132 32.366 32.600 -0.170 0.000 1.633 189 M HN 0.708 nan 8.290 nan 0.000 0.458 190 D N 6.886 127.221 120.400 -0.109 0.000 2.533 190 D HA -0.003 4.642 4.640 0.009 0.000 0.236 190 D C -1.741 174.477 176.300 -0.136 0.000 1.137 190 D CA -1.000 52.938 54.000 -0.103 0.000 0.867 190 D CB 1.227 41.968 40.800 -0.098 0.000 1.170 190 D HN 0.428 nan 8.370 nan 0.000 0.474 191 P HA 0.006 nan 4.420 nan 0.000 0.225 191 P C 0.843 178.088 177.300 -0.092 0.000 1.156 191 P CA 0.702 63.755 63.100 -0.079 0.000 0.787 191 P CB 0.141 31.818 31.700 -0.038 0.000 0.802 192 A N 0.111 122.869 122.820 -0.104 0.000 1.930 192 A HA -0.083 4.242 4.320 0.009 0.000 0.217 192 A C 2.285 179.749 177.584 -0.200 0.000 1.175 192 A CA 1.076 53.042 52.037 -0.118 0.000 0.627 192 A CB -1.512 17.431 19.000 -0.095 0.000 0.815 192 A HN 0.105 nan 8.150 nan 0.000 0.443 193 L N -0.844 120.209 121.223 -0.283 0.000 2.093 193 L HA -0.172 4.174 4.340 0.009 0.000 0.208 193 L C 3.091 179.558 176.870 -0.672 0.000 1.085 193 L CA 0.989 55.490 54.840 -0.566 0.000 0.755 193 L CB -0.491 41.248 42.059 -0.533 0.000 0.904 193 L HN 0.454 nan 8.230 nan 0.000 0.435 194 A N -0.015 122.594 122.820 -0.351 0.000 1.902 194 A HA -0.156 4.169 4.320 0.009 0.000 0.217 194 A C 2.517 180.095 177.584 -0.010 0.000 1.181 194 A CA 1.628 53.578 52.037 -0.146 0.000 0.623 194 A CB -0.632 18.303 19.000 -0.108 0.000 0.818 194 A HN 0.400 nan 8.150 nan 0.000 0.443 195 A N -1.033 121.762 122.820 -0.042 0.000 1.902 195 A HA -0.221 4.104 4.320 0.009 0.000 0.217 195 A C 2.211 179.813 177.584 0.030 0.000 1.181 195 A CA 1.749 53.792 52.037 0.010 0.000 0.623 195 A CB -0.526 18.464 19.000 -0.016 0.000 0.818 195 A HN 0.591 nan 8.150 nan 0.000 0.443 196 Q N -1.445 118.327 119.800 -0.047 0.000 2.119 196 Q HA -0.190 4.155 4.340 0.009 0.000 0.201 196 Q C 1.715 177.814 176.000 0.166 0.000 0.972 196 Q CA 1.655 57.469 55.803 0.018 0.000 0.847 196 Q CB -0.201 28.478 28.738 -0.098 0.000 0.903 196 Q HN 0.746 nan 8.270 nan 0.000 0.433 197 Y N 0.958 121.321 120.300 0.105 0.000 2.314 197 Y HA -0.041 4.513 4.550 0.008 0.000 0.293 197 Y C 2.093 178.070 175.900 0.128 0.000 1.129 197 Y CA 0.804 58.971 58.100 0.111 0.000 1.201 197 Y CB -0.357 38.172 38.460 0.114 0.000 0.999 197 Y HN 0.219 nan 8.280 nan 0.000 0.541 198 E N -0.919 119.459 120.200 0.297 0.000 2.077 198 E HA -0.246 4.109 4.350 0.009 0.000 0.193 198 E C 1.914 178.624 176.600 0.185 0.000 0.989 198 E CA 1.407 57.939 56.400 0.220 0.000 0.800 198 E CB -0.238 29.580 29.700 0.196 0.000 0.746 198 E HN 0.526 nan 8.360 nan 0.000 0.452 199 H N 1.084 120.216 119.070 0.104 0.000 2.357 199 H HA -0.112 4.448 4.556 0.008 0.000 0.301 199 H C 1.431 176.808 175.328 0.080 0.000 1.082 199 H CA 1.900 57.994 56.048 0.076 0.000 1.342 199 H CB 0.008 29.803 29.762 0.056 0.000 1.389 199 H HN 0.071 nan 8.280 nan 0.000 0.511 200 D N 0.428 120.809 120.400 -0.032 0.000 2.104 200 D HA -0.166 4.479 4.640 0.009 0.000 0.194 200 D C 2.480 178.740 176.300 -0.066 0.000 0.994 200 D CA 1.249 55.209 54.000 -0.066 0.000 0.830 200 D CB -0.424 40.422 40.800 0.076 0.000 0.959 200 D HN 0.397 nan 8.370 nan 0.000 0.452 201 L N 0.832 122.062 121.223 0.012 0.000 2.046 201 L HA -0.197 4.148 4.340 0.009 0.000 0.208 201 L C 2.642 179.503 176.870 -0.015 0.000 1.077 201 L CA 1.364 56.215 54.840 0.018 0.000 0.747 201 L CB -0.406 41.703 42.059 0.084 0.000 0.896 201 L HN 0.016 nan 8.230 nan 0.000 0.432 202 E N -0.284 119.901 120.200 -0.025 0.000 2.051 202 E HA -0.173 4.182 4.350 0.009 0.000 0.192 202 E C 2.140 178.697 176.600 -0.072 0.000 0.991 202 E CA 1.334 57.716 56.400 -0.030 0.000 0.799 202 E CB -0.466 29.235 29.700 0.003 0.000 0.748 202 E HN 0.356 nan 8.360 nan 0.000 0.449 203 V N 1.182 120.998 119.914 -0.163 0.000 2.231 203 V HA -0.309 3.816 4.120 0.009 0.000 0.248 203 V C 2.792 178.835 176.094 -0.086 0.000 1.054 203 V CA 2.401 64.610 62.300 -0.152 0.000 1.015 203 V CB -1.265 30.401 31.823 -0.261 0.000 0.638 203 V HN 0.634 nan 8.190 nan 0.000 0.444 204 A N -0.814 121.958 122.820 -0.080 0.000 1.908 204 A HA -0.215 4.110 4.320 0.009 0.000 0.218 204 A C 1.865 179.421 177.584 -0.045 0.000 1.181 204 A CA 1.661 53.664 52.037 -0.057 0.000 0.627 204 A CB -0.324 18.640 19.000 -0.060 0.000 0.818 204 A HN 0.605 nan 8.150 nan 0.000 0.445 205 Q N -1.055 118.721 119.800 -0.040 0.000 2.211 205 Q HA 0.159 4.504 4.340 0.009 0.000 0.231 205 Q C 0.767 176.754 176.000 -0.022 0.000 0.865 205 Q CA 0.767 56.551 55.803 -0.031 0.000 0.997 205 Q CB 0.237 28.956 28.738 -0.031 0.000 1.101 205 Q HN 0.602 nan 8.270 nan 0.000 0.468 206 T N -1.550 112.991 114.554 -0.021 0.000 3.321 206 T HA 0.101 4.456 4.350 0.009 0.000 0.251 206 T C 0.795 175.488 174.700 -0.011 0.000 0.999 206 T CA 0.464 62.557 62.100 -0.011 0.000 1.186 206 T CB 0.279 69.145 68.868 -0.004 0.000 1.163 206 T HN 0.130 nan 8.240 nan 0.000 0.399 207 T N 0.000 114.545 114.554 -0.015 0.000 3.816 207 T HA 0.000 4.355 4.350 0.009 0.000 0.228 207 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 207 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658